CID 11614086

Chembl206270

Structural Information

Molecular Formula
C29H26ClF2N7O3
SMILES
CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC(=O)C3=CC=C(C=C3)Cl)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C29H26ClF2N7O3/c1-36(15-29(42,16-37-18-33-17-34-37)25-11-8-23(31)12-26(25)32)13-20-2-9-24(10-3-20)38-19-35-39(28(38)41)14-27(40)21-4-6-22(30)7-5-21/h2-12,17-19,42H,13-16H2,1H3
InChIKey
CWAIAKLZQMCLOR-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

593.17535 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.18263 232.9
[M+Na]+ 616.16457 240.8
[M-H]- 592.16807 240.6
[M+NH4]+ 611.20917 230.9
[M+K]+ 632.13851 232.2
[M+H-H2O]+ 576.17261 217.0
[M+HCOO]- 638.17355 241.7
[M+CH3COO]- 652.18920 238.0
[M+Na-2H]- 614.15002 229.9
[M]+ 593.17480 238.0
[M]- 593.17590 238.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.